Compound Detail
CHEMBL112640
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Basic Information
| ChEMBL ID | CHEMBL112640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMIGKVHAHDUIGX-RSAXXLAASA-N |
| Parent Compound | CHEMBL1180065 |
| Active Moiety | CHEMBL1180065 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
3.31
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.52
Ki 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 6.04 | 6.04 | 910.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 910.0 | nM | 6.04 | Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1... | 17391965 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 3000.0 | nM | 5.52 | Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1... | 17391965 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 10000.0 | nM | 5.0 | Displacement of [125I]alpha-bungarotoxin from human alpha-7 nAChR expressed in S... | 17391965 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 12000.0 | nM | 4.92 | Displacement of [125I]alpha-bungarotoxin from human alpha-7 nAChR expressed in S... | 17391965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10612588 | 10.1016/s0960-894x(99)00593-4 | Oryctolagus cuniculus | 4 |
| 17391965 | 10.1016/j.bmc.2007.03.023 | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
| 17391965 | 10.1016/j.bmc.2007.03.023 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
Data from ChEMBL 36 via Core Engine